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add two-electron relativistic description

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Kenneth Dyall 2000-01-25 20:31:50 +00:00
parent b712218a88
commit a7a4ed1f9e
1 changed files with 9 additions and 5 deletions
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14
release.notes.4.0
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@ -20,9 +20,10 @@ Additional major additions to the capabilities include:
o The Douglas-Kroll(-Hess) approach is implemented. It can be used at all levels
of theory. Gradients have been implemented allowing geometry optimizations and
frequency calculations using the Douglas-Kroll Hamiltonian.
o Inclusion of code to evaluate relativistic integrals based on Dyall's modified Dirac
(DmD) equation. This provides a one-electron approximation very similar to the
Douglas-Kroll-Hess approach. Gradients are also available for this method.
o Inclusion of code to evaluate relativistic integrals based on Dyall's modified
Dirac (DmD) equation. A one-electron approximation very similar to the
Douglas-Kroll-Hess approach has been implemented with gradients. Two-electron
scalar relativistic corrections have been implemented for energies only.
Again, for each of these capabilities, the user is referred to the User Manual for
more information.
@ -34,7 +35,7 @@ information is generally available in the User Manual.
Top level directives:
o The TITLE directive has different syntax. This change is incompatible
between with previous versions of the directive so the user will need to change
with previous versions of the directive so the user will need to change
the TITLE directive in any current input files.
o The CONTINUE directive is no longer supported.
o Addition of RELATIVISTIC directive to control evaluation of relativistic integrals.
@ -78,6 +79,8 @@ Properties:
o The center for expansion for dipole, quadrupole and octupole has changed
from the center of mass to the center of charge. This behavior can be
changed by using the CENTER directive.
o Relativistic corrections to multipole integrals in the Dyall-modified-Dirac
approach have been added.
MP2:
@ -102,7 +105,8 @@ MD:
Integral changes:
o Douglas-Kroll(-Hess) integral routines have been added.
o Relativistic one-electron integral routines for the DmD approach have been added.
o Relativistic one- and two-electron integral routines for the DmD approach
have been added.
Tests, manuals and misc script changes: